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shLDA(shGGA)-1/2 program for Siesta [Scan outer cutoff radius while fixing inner cutoff radius]
 *Please use Siesta 2.0.2 to generate *.ion file, in order to avoid charge divergence. Yet, the new *.ion files with self-energy correction can be used for Siesta 3.* and 4.* calculations.
 Element:    Strip - e  Power index
 Fix inner cutoff radius to be  bohr
 Scan outer cutoff radius from bohr   to bohr
 XC
 Upload *.ion file and start the run:




Click here to download the user manual ...

Please cite the following references:

[1] Kan-Hao Xue, Jun-Hui Yuan, Leonardo R.C. Fonseca, and Xiang-Shui Miao, "Improved LDA-1/2 method for band structure calculations in covalent semiconductors", Computational Materials Science 153, 493 (2018).

[2] Luiz G. Ferreira, Marcelo Marques, and Lara K. Teles, "Approximation to density functional theory for the calculation of band gaps of semiconductors", Physical Review B 78, 125116 (2008).

[3] Ge-Qi Mao, Zhao-Yi Yan, Kan-Hao Xue, Zhengwei Ai, Shengxin Yang, Hanli Cui, Jun-Hui Yuan, Tian-Ling Ren, and Xiangshui Miao, "DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity", Journal of Physics: Condensed Matter 34, 403001 (2022).

For information and references for the SIESTA code, please visit: https://departments.icmab.es/leem/siesta/

The self-energy potentials were generated by atom/ion calculations using ATOM, a program for DFT calculations in atoms and pseudopotential generation, maintained by Alberto Garcia.